DataVXChalcogenide LettersPaper
journal article·2025-12-15Open access

Theoretical Simulation of the Physical Properties of Solar Energy Material α-Cu2Se

School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China, S. H. Fan, Y. S. Song, School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China, H. J. Hou, School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China, H. L. Guo, College of Electronic and Information Engineering, Yangtze Normal University, Fuling, Chongqing, 408000, China, S. R. Zhang, Department of Optoelectronics, Huaihua University, Huaihua, 418000, China

Chalcogenide Letters· Volume 22· Issue 12
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Source abstract

Abstract

Using first-principles calculations, the physical behavior of α-Cu2Se are thoroughly examined. The computed structural parameters align closely with experimental data. Through computational analysis, the electronic properties for α-Cu2Se are determined. Additionally, mechanical characteristics-including bulk modulus B, shear modulus G, Young’s modulus E, and B/G are evaluated under varying pressure conditions. Furthermore, the optical properties are investigated. The study reveals that α-Cu2Se exhibits a direct bandgap of 0.782 eV, indicating its promising potential for optoelectronic applications.
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Research context

Electronic materials

OpenAlex topics: Chalcogenide Semiconductor Thin Films · Copper-based nanomaterials and applications · Quantum Dots Synthesis And Properties

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